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CAS 198756-82-0 Benzenemethanamine, α-methyl-2-nitro-, (αS)- molecular structure lightbox
CAS RN: 198756-82-0

Benzenemethanamine, α-methyl-2-nitro-, (αS)-

  • Product code: SSC-093623
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 198756-82-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

198756-82-0 / (1S)-1-(2-nitrophenyl)ethanamine

Standard CAS: 198756-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198756-82-0
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
C[C@@H](C1=CC=CC=C1[N+](=O)[O-])N
InChI
InChI=1S/C8H10N2O2/c1-6(9)7-4-2-3-5-8(7)10(11)12/h2-6H,9H2,1H3/t6-/m0/s1
InChIKey
UWYAACMYPJUURZ-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.7
TPSA
69.16

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.2
Consensus LogP
1.41
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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